N-[1-(1-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase编号: 743924
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: c1(n(ncc1)C1CCN(Cc2c3oc4c(c3ccc2)cccc4)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C25H26N4O2/c30-25(17-8-9-17)27-23-10-13-26-29(23)19-11-14-28(15-12-19)16-18-4-3-6-21-20-5-1-2-7-22(20)31-24(18)21/h1-7,10,13,17,19H,8-9,11-12,14-16H2,(H,27,30)
• InChIKey: MDTAVWGOSBKFER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[2-(1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-4-yl)pyrazol-3-yl]cyclopropanecarboxamide
• 别名: N-{1-[1-(dibenzo[b,d]furan-4-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.44145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0927531
• LogD (pH = 7.4): 1.4826363
• Log P: 3.437184
• 摩尔折射率: 131.7094 cm^3
• 极化性: 48.261837 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -6.3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5